1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene

C17H12Cl2F4S — CID 141407832

About 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene

1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene (PubChem CID 141407832) has the molecular formula C17H12Cl2F4S and a molecular weight of 395.25 g/mol. Its IUPAC name is 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene.

Molecular Properties

• Compound Name: 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene
• PubChem CID: 141407832
• Molecular Formula: C17H12Cl2F4S
• Molecular Weight: 395.25 g/mol
• Exact Mass: 394.00
• IUPAC Name: 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene
• SMILES: CSc1cccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c1
• InChI: InChI=1S/C17H12Cl2F4S/c1-24-12-4-2-3-10(7-12)5-6-13(17(21,22)23)11-8-14(18)16(20)15(19)9-11/h2-9,13H,1H3/b6-5+
• InChIKey: PQHRWDUBYBCHAA-AATRIKPKSA-N
• XLogP: 7.21
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.25
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene?

The IUPAC name of 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene (CID 141407832) is 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene.

What is the SMILES notation for 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene?

The canonical SMILES for 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene is CSc1cccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c1.

What is the InChIKey of 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene?

The InChIKey is PQHRWDUBYBCHAA-AATRIKPKSA-N. The full InChI is InChI=1S/C17H12Cl2F4S/c1-24-12-4-2-3-10(7-12)5-6-13(17(21,22)23)11-8-14(18)16(20)15(19)9-11/h2-9,13H,1H3/b6-5+.

What are the key properties of 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene?

1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene has a molecular weight of 395.25 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene is sourced from PubChem (CID 141407832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).